5-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]-5,6-dihydrophenanthridin-6-one

• ChemBase编号: 362721
• 分子式: C17H14N4O
• 平均质量: 290.31926
• 单一同位素质量: 290.11676109
• SMILES: n1(c(=O)c2c(c3c1cccc3)cccc2)Cc1n(cnn1)C
• Canonical SMILES: O=c1n(Cc2nncn2C)c2ccccc2c2c1cccc2
• InChI: InChI=1S/C17H14N4O/c1-20-11-18-19-16(20)10-21-15-9-5-4-7-13(15)12-6-2-3-8-14(12)17(21)22/h2-9,11H,10H2,1H3
• InChIKey: UHRNGQUBZDNLIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]-5,6-dihydrophenanthridin-6-one
• IUPAC传统名: 5-[(4-methyl-1,2,4-triazol-3-yl)methyl]phenanthridin-6-one
• 别名: 5-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]phenanthridin-6(5H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5454462
• LogD (pH = 7.4): 1.5455686
• Log P: 1.5455701
• 摩尔折射率: 85.7929 cm^3
• 极化性: 32.700665 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.87
• LOG S: -4.03
• 极化表面积: 52.71 Å^2
• 可自由旋转的化学键: 2